4-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]butanoic acid

• ChemBase ID: 188794
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C12H15NO5/c1-7-6-10(16)18-8(2)11(7)12(17)13-5-3-4-9(14)15/h6H,3-5H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: LQSYJMCFXMZBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(2,4-dimethyl-6-oxopyran-3-yl)formamido]butanoic acid

Database IDs

• PubChem SID: 164244704
• PubChem CID: 1558745

CALCULATED PROPERTIES

• Acid pKa: 4.4047112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0815326
• LogD (pH = 7.4): -2.8383868
• Log P: 0.04690106
• Molar Refractivity: 64.4537 cm^3
• Polarizability: 24.219053 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds